LCPQ/qp2
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

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This commit is contained in:
Anthony Scemama 2022-09-16 10:28:19 +02:00
commit 4af93d7452
7 changed files with 66 additions and 33 deletions
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6
README.md
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@ -35,6 +35,12 @@ https://arxiv.org/abs/1902.08154
* [Download the latest release](http://github.com/QuantumPackage/qp2/releases)
* [Read the documentation](https://quantum-package.readthedocs.io)
# Discussion list
For any questions or announcements regarding QuantumPackage, you can join our discussion list by registering [here](https://groupes.renater.fr/sympa/subscribe/quantum_package) or by sending an email to `quantum_package-request@groupes.renater.fr` .
You can also look over its [archives](https://groupes.renater.fr/sympa/arc/quantum_package).
# Build status
* Master [![master build status](https://travis-ci.com/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)

8
configure vendored
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@ -180,7 +180,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
fi
if [[ ${PACKAGES} = all ]] ; then
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats"
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats bse"
fi
@ -354,12 +354,6 @@ echo " ||----w | "
echo " || || "
echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
echo ""
echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
echo ""
echo " ./configure -i bse"
echo ""
echo "This will enable the usage of qp_basis to install extra basis sets."
echo ""
echo ""
printf "\e[m\n"

2
src/cisd/30.cisd.bats
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@ -4,7 +4,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run() {
thresh=1.e-5
thresh=2.e-5
test_exe cisd || skip
qp edit --check
qp set determinants n_states 2

3
src/davidson/diagonalization_hcsf_dressed.irp.f
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@ -1,4 +1,5 @@
subroutine davidson_diag_h_csf(dets_in,u_in,dim_in,energies,sze,sze_csf,N_st,N_st_diag,Nint,dressing_state,converged)
subroutine davidson_diag_h_csf(dets_in, u_in, dim_in, energies, sze, sze_csf, &
N_st, N_st_diag, Nint, dressing_state,converged)
use bitmasks
implicit none
BEGIN_DOC

62
src/davidson/diagonalize_ci.irp.f
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@ -68,13 +68,21 @@ END_PROVIDER
do_csf = s2_eig .and. only_expected_s2 .and. csf_based
if (diag_algorithm == "Davidson") then
if (diag_algorithm == 'Davidson') then
if (do_csf) then
if (sigma_vector_algorithm == 'det') then
call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
size(CI_eigenvectors,1),CI_electronic_energy, &
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
! if (sigma_vector_algorithm == 'det') then
call davidson_diag_H_csf (psi_det, &
CI_eigenvectors, &
size(CI_eigenvectors,1), &
CI_electronic_energy, &
N_det, &
N_csf, &
min(N_csf,N_states), &
min(N_csf,N_states_diag), &
N_int, &
0, &
converged)
! else if (sigma_vector_algorithm == 'cfg') then
! call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
! size(CI_eigenvectors,1),CI_electronic_energy, &
@ -82,11 +90,19 @@ END_PROVIDER
! else
! print *, irp_here
! stop 'bug'
endif
! endif
else
call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, &
size(CI_eigenvectors,1),CI_electronic_energy, &
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
call davidson_diag_HS2(psi_det, &
CI_eigenvectors, &
CI_s2, &
size(CI_eigenvectors,1), &
CI_electronic_energy, &
N_det, &
min(N_det,N_states), &
min(N_det,N_states_diag), &
N_int, &
0, &
converged)
endif
integer :: N_states_diag_save
@ -107,9 +123,17 @@ END_PROVIDER
CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save)
CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, &
size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
call davidson_diag_H_csf (psi_det, &
CI_eigenvectors_tmp, &
size(CI_eigenvectors_tmp,1), &
CI_electronic_energy_tmp, &
N_det, &
N_csf, &
min(N_csf,N_states), &
min(N_csf,N_states_diag), &
N_int, &
0, &
converged)
CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
@ -127,9 +151,17 @@ END_PROVIDER
CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
CI_s2_tmp(1:N_states_diag_save) = CI_s2(1:N_states_diag_save)
call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, &
size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, &
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
call davidson_diag_HS2(psi_det, &
CI_eigenvectors_tmp, &
CI_s2_tmp, &
size(CI_eigenvectors_tmp,1), &
CI_electronic_energy_tmp, &
N_det, &
min(N_det,N_states), &
min(N_det,N_states_diag), &
N_int, &
0, &
converged)
CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)

16
src/fci/40.fci.bats
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@ -40,7 +40,14 @@ function run_stoch() {
run_stoch -49.14097596 0.0001 10000
}
@test "NH3" { # 0:00:11
@test "F2" { # 4.07m
[[ -n $TRAVIS ]] && skip
qp set_file f2.ezfio
qp set_frozen_core
run_stoch -199.307512211742 0.002 100000
}
@test "NH3" { # 10.6657s
qp set_file nh3.ezfio
qp set_mo_class --core="[1-4]" --act="[5-72]"
run -56.24474908 1.e-5 10000
@ -179,10 +186,3 @@ function run_stoch() {
run_stoch -93.0980746734051 5.e-4 50000
}
@test "F2" { # 0:03:34
[[ -n $TRAVIS ]] && skip
qp set_file f2.ezfio
qp set_frozen_core
run_stoch -199.307512211742 0.002 100000
}